How atoms move in solids is critical to understanding the nature of any given material. How fast impurity atoms diffuse, or spread, in a crystal over a range of temperatures, determines what kind of new materials may be created, what kinds of properties they exhibit, and what applications they may be suited for.

Now scientists at the University of Illinois at Urbana-Champaign (U.S.) have created the first exact model for diffusion in magnesium alloys that could become the basis for new, lightweight structural metals for automotive and aerospace use, as well as other applications.

New computational techniques enabled the researchers to construct the first exact model for diffusion in magnesium alloys, which could allow scientists to predict how atoms diffuse in many other materials.

"Computer analysis of the magnesium crystal revealed hidden broken symmetries that impact how different atoms would move in magnesium," explained Dallas Trinkle, Associate Professor and Willett Faculty Scholar
Materials Science and Engineering at the University.
His work combined with state-of-the-art quantum mechanics calculations, and Professor Trinkle and his PhD student Ravi Agarwal, were able to predict the diffusion of both common and rare earth metals, which can be used to further many vital, practical applications.

The teamís study, "Exact Model of Vacancy-Mediated Solute Transport in Magnesium, was published in Physical Review Letters, a prestigious, peer reviewed scientific journal published by the American Physical Society.

"These new results will allow the creation of new, lightweight structural metals for automotive and aerospace applications," Professor Trinkle said. "This model is particularly enlightening, as we are able to find broken symmetry in atomic moves that were previously thought to be identical. This method can now be used to predict how atoms diffuse in many other materials."

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